MolNFT v1 · #123857 · protein
Structure the proprotein convertase furin in complex with meta- guanidinomethyl-phac-rvr-amba at 2.0 ångström resolution.
5JXH: “Structure the proprotein convertase furin in complex with meta- guanidinomethyl-phac-rvr-amba at 2.0 ångström…”. X-ray diffraction, 5 ligands (2UC, 00S, NA), 3 pockets (best druggability 0.47). MolNFT v1 #123857 on GenesisL1: 3D…
- PDB
- 5JXH
- Type
- protein
- Length
- 476 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Furin; 2UC-arg-val-arg-00S
- EC
- 3.4.21.75
- UniProt
- P09958
- Ligands
- 2UC, 00S, NA, CA, CL
- Pockets
- 3 · best druggability 0.47
Structure
x-ray diffraction · 2 distinct chains · 20% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Furin (EC 3.4.21.75) | protein | 473 | 20% helix, 28% strand | P09958 |
| H | 2UC-arg-val-arg-00S | protein | 3 | 0% helix, 33% strand | — |
Ligands and binding sites
- 2UC · 1-[3-(2-oxoethyl)benzyl]guanidine · ligand · chains A, H
- 00S · 4-(aminomethyl)benzenecarboximidamide · ligand · chains A, H
- NA · Sodium ion · metal · 4 copies · chains A
- CA · Calcium ion · metal · 3 copies · chains A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 136 | 0.47 | 0.78 | 14 | empty |
| 2 | 76 | 0.32 | 0.74 | 23 | empty |
| 3 | 53 | 0.30 | 0.76 | 17 | empty |
Interfaces
1 interface between chains.
- A–H · 402 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide, 2 covalent (disulfide, covalent ligand).
Compared structures
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P09958
- Elsewhere: RCSB PDB 5JXH · PDBe 5JXH · UniProt P09958
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